Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3554 |
3410 |
2.61 |
|
|
|
2 |
A |
3513 |
3370 |
26.75 |
|
|
|
3 |
A |
3456 |
3315 |
0.51 |
|
|
|
4 |
A |
3390 |
3253 |
97.11 |
|
|
|
5 |
A |
3148 |
3021 |
23.22 |
|
|
|
6 |
A |
3082 |
2957 |
6.48 |
|
|
|
7 |
A |
2973 |
2853 |
72.89 |
|
|
|
8 |
A |
1736 |
1665 |
157.71 |
|
|
|
9 |
A |
1726 |
1656 |
15.97 |
|
|
|
10 |
A |
1569 |
1505 |
0.74 |
|
|
|
11 |
A |
1482 |
1422 |
93.22 |
|
|
|
12 |
A |
1407 |
1350 |
8.28 |
|
|
|
13 |
A |
1396 |
1339 |
20.72 |
|
|
|
14 |
A |
1387 |
1331 |
34.75 |
|
|
|
15 |
A |
1340 |
1286 |
10.86 |
|
|
|
16 |
A |
1255 |
1204 |
17.16 |
|
|
|
17 |
A |
1203 |
1154 |
4.86 |
|
|
|
18 |
A |
1165 |
1118 |
14.11 |
|
|
|
19 |
A |
1128 |
1083 |
211.30 |
|
|
|
20 |
A |
1050 |
1008 |
100.39 |
|
|
|
21 |
A |
1038 |
996 |
36.63 |
|
|
|
22 |
A |
973 |
933 |
9.49 |
|
|
|
23 |
A |
806 |
773 |
34.98 |
|
|
|
24 |
A |
730 |
700 |
63.49 |
|
|
|
25 |
A |
718 |
689 |
265.47 |
|
|
|
26 |
A |
680 |
652 |
156.09 |
|
|
|
27 |
A |
656 |
630 |
163.33 |
|
|
|
28 |
A |
562 |
539 |
4.44 |
|
|
|
29 |
A |
536 |
515 |
57.69 |
|
|
|
30 |
A |
408 |
392 |
10.11 |
|
|
|
31 |
A |
315 |
302 |
3.15 |
|
|
|
32 |
A |
289 |
278 |
8.70 |
|
|
|
33 |
A |
250 |
240 |
5.54 |
|
|
|
34 |
A |
226 |
217 |
51.60 |
|
|
|
35 |
A |
172 |
165 |
1.04 |
|
|
|
36 |
A |
55 |
53 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24686.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23684.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.665 |
|
|
|
2 |
O |
-0.564 |
|
|
|
3 |
O |
-0.503 |
|
|
|
4 |
C |
-0.252 |
|
|
|
5 |
C |
-0.138 |
|
|
|
6 |
O |
-0.583 |
|
|
|
7 |
N |
-0.678 |
|
|
|
8 |
H |
0.384 |
|
|
|
9 |
H |
0.289 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.250 |
|
|
|
12 |
H |
0.360 |
|
|
|
13 |
H |
0.300 |
|
|
|
14 |
H |
0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.146 |
0.085 |
0.729 |
4.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.460 |
-3.214 |
-0.400 |
y |
-3.214 |
-43.604 |
0.405 |
z |
-0.400 |
0.405 |
-38.299 |
|
Traceless |
| x | y | z |
x |
-1.509 |
-3.214 |
-0.400 |
y |
-3.214 |
-3.224 |
0.405 |
z |
-0.400 |
0.405 |
4.733 |
|
Polar |
3z2-r2 | 9.465 |
x2-y2 | 1.144 |
xy | -3.214 |
xz | -0.400 |
yz | 0.405 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.267 |
0.230 |
0.148 |
y |
0.230 |
6.780 |
0.050 |
z |
0.148 |
0.050 |
4.721 |
<r2> (average value of r
2) Å
2
<r2> |
216.070 |
(<r2>)1/2 |
14.699 |